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Realistic investigations of correlated electron systems with LDA + DMFT
Author(s) -
Held K.,
Nekrasov I. A.,
Keller G.,
Eyert V.,
Blümer N.,
McMahan A. K.,
Scalettar R. T.,
Pruschke Th.,
Anisimov V. I.,
Vollhardt D.
Publication year - 2006
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200642053
Subject(s) - strongly correlated material , quasiparticle , physics , mott insulator , quantum monte carlo , electronic correlation , hubbard model , mott transition , condensed matter physics , dynamical mean field theory , local density approximation , electron , statistical physics , metal–insulator transition , electronic structure , monte carlo method , quantum mechanics , superconductivity , mathematics , statistics , electrical resistivity and conductivity
Conventional band structure calculations in the local density approximation (LDA) [1–3] are highly successful for many materials, but miss important aspects of the physics and energetics of strongly correlated electron systems, such as transition metal oxides and f‐electron systems displaying, e.g., Mott insulating and heavy quasiparticle behavior. In this respect, the LDA + DMFT approach which merges LDA with a modern many‐body approach, the dynamical mean‐field theory (DMFT), has proved to be a breakthrough for the realistic modeling of correlated materials. Depending on the strength of the electronic correlation, a LDA + DMFT calculation yields the weakly correlated LDA results, a strongly correlated metal, or a Mott insulator. In this paper, the basic ideas and the set‐up of the LDA + DMFT(X) approach, where X is the method used to solve the DMFT equations, are discussed. Results obtained with X = QMC (quantum Monte Carlo) and X = NCA (non‐crossing approximation) are presented and compared, showing that the method X matters quantitatively. We also discuss LDA + DMFT results for two prime examples of correlated materials, i.e., V 2 O 3 and Ce which undergo a Mott–Hubbard metal–insulator and volume collapse transition, respectively. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)